methyl 3-[2-(2-chlorophenyl)ethoxy]-5-(1H-pyrrolo[2,3-b]pyridin-5-yl)thiophene-2-carboxylate

C21H17ClN2O3S — CID 91324097

IUPACmethyl 3-[2-(2-chlorophenyl)ethoxy]-5-(1H-pyrrolo[2,3-b]pyridin-5-yl)thiophene-2-carboxylate
SMILESCOC(=O)c1sc(-c2cnc3[nH]ccc3c2)cc1OCCc1ccccc1Cl
InChIInChI=1S/C21H17ClN2O3S/c1-26-21(25)19-17(27-9-7-13-4-2-3-5-16(13)22)11-18(28-19)15-10-14-6-8-23-20(14)24-12-15/h2-6,8,10-12H,7,9H2,1H3,(H,23,24)
InChIKeySMFUGZOUGNTDPR-UHFFFAOYSA-N
MW412.90 g/mol
LogP5.35
Rot. Bonds6

About methyl 3-[2-(2-chlorophenyl)ethoxy]-5-(1H-pyrrolo[2,3-b]pyridin-5-yl)thiophene-2-carboxylate

methyl 3-[2-(2-chlorophenyl)ethoxy]-5-(1H-pyrrolo[2,3-b]pyridin-5-yl)thiophene-2-carboxylate (PubChem CID 91324097) has the molecular formula C21H17ClN2O3S and a molecular weight of 412.90 g/mol. Its IUPAC name is methyl 3-[2-(2-chlorophenyl)ethoxy]-5-(1H-pyrrolo[2,3-b]pyridin-5-yl)thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[2-(2-chlorophenyl)ethoxy]-5-(1H-pyrrolo[2,3-b]pyridin-5-yl)thiophene-2-carboxylate
PubChem CID91324097
Molecular FormulaC21H17ClN2O3S
Molecular Weight412.90 g/mol
Exact Mass412.06
IUPAC Namemethyl 3-[2-(2-chlorophenyl)ethoxy]-5-(1H-pyrrolo[2,3-b]pyridin-5-yl)thiophene-2-carboxylate
SMILESCOC(=O)c1sc(-c2cnc3[nH]ccc3c2)cc1OCCc1ccccc1Cl
InChIInChI=1S/C21H17ClN2O3S/c1-26-21(25)19-17(27-9-7-13-4-2-3-5-16(13)22)11-18(28-19)15-10-14-6-8-23-20(14)24-12-15/h2-6,8,10-12H,7,9H2,1H3,(H,23,24)
InChIKeySMFUGZOUGNTDPR-UHFFFAOYSA-N
XLogP5.35
TPSA64.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.90
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 3-[1-[2-(iodomethyl)phenyl]ethoxy]-5-(1H-pyrrolo[2,3-b]pyridin-5-yl)thiophene-2-carboxylate
CID 89441235
5-(3-amino-1H-pyrazol-5-yl)-3-[2-(2-chlorophenyl)ethoxy]thiophene-2-carboxamide
CID 90937986
1-[3-[1-(2-chlorophenyl)ethoxy]-5-(5-ethenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)thiophen-2-yl]ethanone;3-[1-(2-chlorophenyl)ethoxy]-5-(1H-pyrrolo[2,3-b]pyridin-5-yl)thiophene-2-carboxamide
CID 158802352
methyl 4-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-5-ylmethyl)benzoate
CID 135001424
methyl 4-chloro-2-(2-propoxyphenyl)-1,3-thiazole-5-carboxylate
CID 104663044
N-[3-methoxy-4-(1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]cyclopropanecarboxamide
CID 175464351
methyl 2,4-bis(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzoate
CID 169443489
methyl 2-[[2-(2-chlorophenyl)acetyl]amino]-1,3-thiazole-5-carboxylate
CID 18103649
3-[4-[2-(2-chlorophenyl)ethoxy]-3-(1-methylindazol-5-yl)phenyl]propanoic acid
CID 22558732
methyl 3-(3-hydroxypropoxy)-5-methylthiophene-2-carboxylate
CID 75445322
methyl 2-chloro-6-(3-chloropropyl)benzoate
CID 134649012
N-[2-(2-chlorophenyl)ethyl]-2-(1H-indol-6-yl)acetamide
CID 112529427

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-(2-chlorophenyl)ethoxy]-5-(1H-pyrrolo[2,3-b]pyridin-5-yl)thiophene-2-carboxylate?
The IUPAC name of methyl 3-[2-(2-chlorophenyl)ethoxy]-5-(1H-pyrrolo[2,3-b]pyridin-5-yl)thiophene-2-carboxylate (CID 91324097) is methyl 3-[2-(2-chlorophenyl)ethoxy]-5-(1H-pyrrolo[2,3-b]pyridin-5-yl)thiophene-2-carboxylate.
What is the SMILES notation for methyl 3-[2-(2-chlorophenyl)ethoxy]-5-(1H-pyrrolo[2,3-b]pyridin-5-yl)thiophene-2-carboxylate?
The canonical SMILES for methyl 3-[2-(2-chlorophenyl)ethoxy]-5-(1H-pyrrolo[2,3-b]pyridin-5-yl)thiophene-2-carboxylate is COC(=O)c1sc(-c2cnc3[nH]ccc3c2)cc1OCCc1ccccc1Cl.
What is the InChIKey of methyl 3-[2-(2-chlorophenyl)ethoxy]-5-(1H-pyrrolo[2,3-b]pyridin-5-yl)thiophene-2-carboxylate?
The InChIKey is SMFUGZOUGNTDPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClN2O3S/c1-26-21(25)19-17(27-9-7-13-4-2-3-5-16(13)22)11-18(28-19)15-10-14-6-8-23-20(14)24-12-15/h2-6,8,10-12H,7,9H2,1H3,(H,23,24).
What are the key properties of methyl 3-[2-(2-chlorophenyl)ethoxy]-5-(1H-pyrrolo[2,3-b]pyridin-5-yl)thiophene-2-carboxylate?
methyl 3-[2-(2-chlorophenyl)ethoxy]-5-(1H-pyrrolo[2,3-b]pyridin-5-yl)thiophene-2-carboxylate has a molecular weight of 412.90 g/mol, XLogP of 5.35, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-(2-chlorophenyl)ethoxy]-5-(1H-pyrrolo[2,3-b]pyridin-5-yl)thiophene-2-carboxylate is sourced from PubChem (CID 91324097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).